Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: Application to acetonitrile

被引：127

作者：

Begue, D ^{[1
]}

Carbonniere, P ^{[1
]}

Pouchan, C ^{[1
]}

机构：

[1] Univ Pau & Pays Adour, Lab Chim Theor & Phys Chim Mol, UMR 5624, Federat Rech,IPREM 2606,IFR, F-64000 Pau, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2005年 / 109卷 / 20期

关键词：

D O I：

10.1021/jp0406114

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A hybrid quartic force field with quadratic force constants calculated at the CCSD(T)/cc-pVTZ level and cubic and quartic terms determined by a B3LYP/cc-pVTZ treatment is proposed to compute the vibrational energy levels of acetonitrile from a variational method. Fundamentals and overtones calculated in the range of 300-3200 cm(-1) are in fair agreement with the 31 observed data, with an absolute mean deviation of less than 0.8%. These results allow us to explain several Fermi resonances.

引用

页码：4611 / 4616

页数：6

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